Crystallography Open Database

Information card for entry 1553109

Preview

Coordinates	1553109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 I O3
Calculated formula	C23 H17 I O3
SMILES	c1ccccc1C(=C(C(=O)c1ccccc1C(=O)OC)I)c1ccccc1
Title of publication	An iodine-promoted Meyer‒Schuster rearrangement for the synthesis of α-iodo unsaturated ketones
Authors of publication	Zhu, Hai-Tao; Fan, Ming-Jin; Yang, De-Suo; Wang, Xiao-Ling; Ke, Sen; Zhang, Chao-Yang; Guan, Zheng-Hui
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	5
Pages of publication	506
a	26.291 ± 0.014 Å
b	8.781 ± 0.005 Å
c	18.363 ± 0.01 Å
α	90°
β	111.863 ± 0.004°
γ	90°
Cell volume	3934 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0479
Weighted residual factors for all reflections included in the refinement	0.0529
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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